Hexakis(N,N-dimethyl­formamide-κO)magnesium tetra­chloro­magnesate

The crystallographically independent unit of the title compound, [Mg(C₃H₇NO)₆][MgCl₄], consists of two six-coordinate magnesium dications and two four-coordinate magnesium dianions. The two cations are quasi-octa­hedral and statistically equivalent [average Mg—O = 2.07 (3) Å] and the anions are quasi-tetra­hedral and statistically equivalent [average Mg—Cl = 2.334 (11) Å].

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](l-Mg) = 0.001 Å
• R factor = 0.035
• wR factor = 0.068
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.11 Ratio

Alert level C
PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     -   C4      ..       5.64 su
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C15
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C22
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C18 H42 Mg N6 O6

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _reflns_number_total               7677
           Count of symmetry unique reflns         7716
           Completeness (_total/calc)             99.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: Please specify; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Hexakis(dimethylformamide-κO)magnesium tetrachloromagnesium

Crystal data

[Mg(C3H7NO)6][MgCl4]	F(000) = 1328
Mr = 629	Dx = 1.301 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybc	Cell parameters from 7510 reflections
a = 13.905 (2) Å	θ = 2.5–27.5°
b = 12.108 (3) Å	µ = 0.45 mm^−1
c = 19.079 (3) Å	T = 120 K
β = 90.717 (15)°	Fragment, colorless
V = 3211.9 (10) Å^3	0.35 × 0.25 × 0.1 mm
Z = 4

Data collection

Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler) diffractometer	5986 reflections with I > 2σ(I)
ω scans with κ offsets	Rint = 0.036
Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor 1997)	θmax = 27.5°, θmin = 2.6°
Tmin = 0.929, Tmax = 0.956	h = −18→18
45159 measured reflections	k = −15→15
7677 independent reflections	l = −24→24

Refinement

Refinement on F^2	1 restraint
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.035	w = 1/[σ^2(Fo^2) + (0.0276P)^2 + 0.1249P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.068	(Δ/σ)max = 0.001
S = 1.02	Δρmax = 0.26 e Å^−3
7677 reflections	Δρmin = −0.23 e Å^−3
673 parameters

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
C1	0.7196 (2)	0.2954 (3)	0.41036 (14)	0.0227 (7)
H1	0.7171	0.2214	0.3938	0.027*
C2	0.8315 (2)	0.5855 (3)	0.29553 (15)	0.0257 (7)
H2	0.8031	0.5804	0.3404	0.031*
C3	0.8060 (2)	0.4019 (3)	0.10987 (14)	0.0251 (7)
H3	0.8039	0.4785	0.1208	0.03*
C4	0.6483 (2)	0.1565 (3)	0.22322 (15)	0.0322 (8)
H4	0.6108	0.2112	0.1999	0.039*
C5	0.5867 (2)	0.4604 (3)	0.20265 (15)	0.0265 (7)
H5	0.6221	0.5111	0.1751	0.032*
C6	0.9259 (2)	0.1936 (3)	0.31337 (14)	0.0267 (7)
H6	0.8767	0.1415	0.3227	0.032*
C7	0.8651 (2)	1.4998 (3)	0.81427 (14)	0.0222 (7)
H7	0.8063	1.5388	0.8191	0.027*
C8	0.8643 (2)	1.1921 (3)	0.65451 (14)	0.0264 (7)
H8	0.8618	1.1323	0.6867	0.032*
C9	0.5895 (2)	1.1678 (3)	0.68706 (14)	0.0215 (7)
H9	0.6399	1.1253	0.6674	0.026*
C10	0.6385 (2)	1.3112 (3)	0.89857 (15)	0.0280 (7)
H10	0.6395	1.2337	0.8909	0.034*
C11	0.8475 (2)	1.1500 (3)	0.84557 (14)	0.0217 (7)
H11	0.8808	1.2077	0.8693	0.026*
C12	0.6128 (2)	1.4838 (3)	0.67797 (15)	0.0261 (7)
H12	0.5675	1.426	0.6709	0.031*
C13	0.6964 (2)	0.4241 (3)	0.50595 (15)	0.0309 (8)
H13A	0.728	0.4749	0.4736	0.046*
H13B	0.7313	0.4237	0.5509	0.046*
H13C	0.63	0.4482	0.5133	0.046*
C14	0.6664 (2)	0.2227 (3)	0.52163 (15)	0.0301 (8)
H14A	0.6713	0.1527	0.4961	0.045*
H14B	0.5997	0.2342	0.5359	0.045*
H14C	0.7082	0.2202	0.5633	0.045*
C15	0.8675 (3)	0.7769 (3)	0.32168 (16)	0.0372 (8)
H15A	0.8372	0.7584	0.3662	0.056*
H15B	0.83	0.8344	0.2978	0.056*
H15C	0.933	0.8038	0.3307	0.056*
C16	0.9150 (3)	0.6931 (3)	0.20975 (17)	0.0490 (11)
H16A	0.9334	0.6205	0.1915	0.074*
H16B	0.9723	0.7398	0.2143	0.074*
H16C	0.8689	0.7279	0.1774	0.074*
C17	0.8497 (2)	0.4547 (3)	−0.00859 (15)	0.0348 (8)
H17A	0.8457	0.5289	0.0116	0.052*
H17B	0.8034	0.4481	−0.0475	0.052*
H17C	0.9149	0.4419	−0.0258	0.052*
C18	0.8335 (2)	0.2570 (3)	0.02598 (15)	0.0310 (8)
H18A	0.818	0.2111	0.0666	0.047*
H18B	0.8988	0.2403	0.0105	0.047*
H18C	0.7877	0.2416	−0.0122	0.047*
C19	0.5446 (3)	0.0205 (4)	0.16736 (17)	0.0452 (10)
H19A	0.5137	0.0866	0.1478	0.068*
H19B	0.4977	−0.0212	0.1947	0.068*
H19C	0.5682	−0.0258	0.1291	0.068*
C20	0.6821 (4)	−0.0339 (4)	0.2432 (3)	0.0737 (15)
H20A	0.7411	−0.0024	0.2635	0.111*
H20B	0.6988	−0.0878	0.207	0.111*
H20C	0.6456	−0.0707	0.2801	0.111*
C21	0.4344 (2)	0.3796 (3)	0.23331 (17)	0.0351 (8)
H21A	0.4756	0.3356	0.2646	0.053*
H21B	0.399	0.3304	0.2013	0.053*
H21C	0.3886	0.422	0.2612	0.053*
C22	0.4440 (3)	0.5263 (3)	0.14236 (16)	0.0393 (9)
H22A	0.491	0.5733	0.1189	0.059*
H22B	0.3974	0.5726	0.1668	0.059*
H22C	0.4103	0.4806	0.1075	0.059*
C23	1.0927 (3)	0.2477 (3)	0.32209 (19)	0.0449 (10)
H23A	1.0657	0.3191	0.3076	0.067*
H23B	1.1356	0.2202	0.2857	0.067*
H23C	1.1289	0.2568	0.3661	0.067*
C24	1.0394 (2)	0.0631 (3)	0.36463 (16)	0.0326 (8)
H24A	0.9806	0.0202	0.372	0.049*
H24B	1.0717	0.0761	0.4098	0.049*
H24C	1.0823	0.022	0.3337	0.049*
C25	1.0383 (2)	1.4967 (3)	0.82623 (18)	0.0353 (8)
H25A	1.0538	1.4601	0.8708	0.053*
H25B	1.088	1.5515	0.8158	0.053*
H25C	1.0356	1.4416	0.7886	0.053*
C26	0.9455 (3)	1.6619 (3)	0.86089 (17)	0.0364 (8)
H26A	0.8796	1.6905	0.8611	0.055*
H26B	0.9859	1.7104	0.8325	0.055*
H26C	0.9709	1.6594	0.909	0.055*
C27	0.9261 (3)	1.2662 (4)	0.54552 (16)	0.0446 (10)
H27A	0.8965	1.2402	0.5017	0.067*
H27B	0.9941	1.2832	0.5377	0.067*
H27C	0.8929	1.3329	0.5614	0.067*
C28	0.9673 (3)	1.0755 (3)	0.58489 (18)	0.0402 (9)
H28A	0.9639	1.0281	0.6264	0.06*
H28B	1.0348	1.0897	0.5738	0.06*
H28C	0.9357	1.0386	0.5451	0.06*
C29	0.4197 (2)	1.2044 (3)	0.69692 (16)	0.0335 (8)
H29A	0.4411	1.2478	0.7376	0.05*
H29B	0.3687	1.1534	0.711	0.05*
H29C	0.3949	1.2543	0.6605	0.05*
C30	0.4786 (3)	1.0575 (3)	0.61658 (16)	0.0336 (8)
H30A	0.538	1.0195	0.6036	0.05*
H30B	0.4501	1.0928	0.575	0.05*
H30C	0.4331	1.0039	0.6357	0.05*
C31	0.5669 (3)	1.2681 (3)	1.00996 (16)	0.0426 (9)
H31A	0.5802	1.1927	0.9943	0.064*
H31B	0.4974	1.2777	1.0155	0.064*
H31C	0.5996	1.2814	1.055	0.064*
C32	0.5930 (2)	1.4634 (3)	0.97480 (16)	0.0319 (8)
H32A	0.6195	1.5076	0.9366	0.048*
H32B	0.6286	1.4792	1.0183	0.048*
H32C	0.525	1.4819	0.9808	0.048*
C33	0.9445 (2)	1.0214 (3)	0.91339 (17)	0.0357 (8)
H33A	0.9753	1.0896	0.9299	0.053*
H33B	0.9932	0.9723	0.8936	0.053*
H33C	0.9133	0.9845	0.9528	0.053*
C34	0.8256 (3)	0.9547 (3)	0.82497 (18)	0.0397 (9)
H34A	0.7817	0.9188	0.8577	0.06*
H34B	0.8743	0.9015	0.81	0.06*
H34C	0.7893	0.9811	0.784	0.06*
C35	0.6597 (3)	1.6713 (3)	0.6623 (2)	0.0445 (10)
H35A	0.6821	1.6748	0.7112	0.067*
H35B	0.629	1.7414	0.6494	0.067*
H35C	0.7146	1.6579	0.6317	0.067*
C36	0.5015 (3)	1.6054 (3)	0.61609 (19)	0.0461 (10)
H36A	0.463	1.5378	0.613	0.069*
H36B	0.5164	1.6313	0.5688	0.069*
H36C	0.4653	1.6624	0.6408	0.069*
Cl1	0.74143 (6)	0.94684 (7)	0.61804 (4)	0.02643 (17)
Cl2	0.56361 (6)	0.85070 (8)	0.47790 (5)	0.0446 (2)
Cl3	0.79950 (6)	0.70140 (7)	0.49709 (4)	0.0337 (2)
Cl4	0.79452 (6)	0.99595 (7)	0.42590 (4)	0.0358 (2)
Cl5	0.69110 (6)	0.72206 (7)	0.91204 (4)	0.03189 (19)
Cl6	0.71020 (6)	0.98827 (7)	1.01735 (4)	0.0362 (2)
Cl7	0.66686 (7)	0.71025 (8)	1.11072 (4)	0.0464 (2)
Cl8	0.90956 (6)	0.77548 (7)	1.03258 (4)	0.02854 (18)
Mg1	0.77048 (7)	0.34865 (9)	0.26369 (5)	0.0222 (2)
Mg2	0.73836 (7)	1.32107 (8)	0.75729 (5)	0.0210 (2)
Mg3	0.72522 (7)	0.87406 (8)	0.50494 (5)	0.0218 (2)
Mg4	0.74307 (7)	0.80002 (9)	1.01856 (5)	0.0244 (2)
N1	0.69617 (18)	0.3133 (2)	0.47637 (11)	0.0233 (6)
N2	0.87117 (18)	0.6799 (2)	0.27807 (11)	0.0233 (6)
N3	0.82734 (18)	0.3726 (2)	0.04525 (11)	0.0231 (6)
N4	0.6246 (2)	0.0530 (2)	0.21246 (13)	0.0313 (7)
N5	0.49349 (18)	0.4552 (2)	0.19284 (12)	0.0257 (6)
N6	1.01466 (19)	0.1687 (2)	0.33238 (12)	0.0275 (6)
N7	0.94572 (18)	1.5513 (2)	0.83131 (12)	0.0236 (6)
N8	0.91861 (18)	1.1804 (2)	0.59891 (13)	0.0298 (7)
N9	0.50044 (18)	1.1419 (2)	0.66970 (12)	0.0244 (6)
N10	0.60194 (18)	1.3466 (2)	0.95799 (12)	0.0257 (6)
N11	0.87269 (18)	1.0478 (2)	0.85963 (12)	0.0231 (6)
N12	0.59102 (19)	1.5824 (2)	0.65442 (13)	0.0265 (6)
O1	0.74461 (15)	0.36827 (18)	0.36835 (10)	0.0282 (5)
O2	0.82860 (16)	0.50255 (19)	0.25731 (10)	0.0304 (5)
O3	0.78873 (16)	0.33448 (19)	0.15719 (10)	0.0317 (5)
O4	0.71564 (15)	0.18888 (17)	0.26131 (10)	0.0254 (5)
O5	0.63180 (16)	0.40271 (19)	0.24605 (11)	0.0311 (5)
O6	0.90270 (15)	0.28161 (19)	0.28383 (10)	0.0302 (5)
O7	0.86158 (15)	1.40273 (18)	0.79214 (10)	0.0243 (5)
O8	0.81567 (15)	1.27627 (19)	0.66794 (10)	0.0281 (5)
O9	0.61223 (15)	1.24448 (18)	0.72763 (9)	0.0250 (5)
O10	0.67198 (15)	1.37135 (18)	0.85166 (10)	0.0256 (5)
O11	0.78276 (15)	1.17601 (17)	0.80318 (10)	0.0258 (5)
O12	0.68966 (15)	1.46176 (18)	0.70919 (10)	0.0260 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0211 (16)	0.0261 (18)	0.0209 (15)	0.0023 (14)	−0.0029 (12)	0.0003 (13)
C2	0.0236 (18)	0.032 (2)	0.0215 (16)	0.0056 (15)	0.0016 (13)	0.0028 (14)
C3	0.0239 (18)	0.0267 (18)	0.0246 (16)	−0.0045 (14)	0.0000 (12)	−0.0035 (14)
C4	0.037 (2)	0.036 (2)	0.0229 (16)	0.0010 (17)	−0.0008 (14)	0.0022 (15)
C5	0.0311 (19)	0.0236 (18)	0.0247 (16)	0.0007 (15)	0.0030 (13)	−0.0004 (13)
C6	0.0251 (19)	0.034 (2)	0.0212 (15)	−0.0022 (16)	0.0010 (12)	−0.0033 (14)
C7	0.0257 (18)	0.0208 (18)	0.0199 (14)	−0.0002 (15)	0.0016 (12)	0.0009 (13)
C8	0.0214 (17)	0.035 (2)	0.0228 (16)	−0.0061 (16)	−0.0019 (12)	−0.0042 (14)
C9	0.0240 (18)	0.0212 (17)	0.0195 (15)	0.0022 (14)	0.0044 (12)	0.0059 (13)
C10	0.0287 (19)	0.0252 (19)	0.0302 (17)	−0.0026 (15)	−0.0005 (14)	−0.0064 (14)
C11	0.0251 (18)	0.0222 (18)	0.0177 (14)	−0.0015 (14)	0.0039 (12)	−0.0016 (13)
C12	0.032 (2)	0.0201 (18)	0.0258 (15)	−0.0016 (15)	0.0005 (13)	0.0005 (13)
C13	0.036 (2)	0.033 (2)	0.0235 (16)	−0.0004 (16)	0.0024 (14)	−0.0026 (14)
C14	0.0307 (19)	0.037 (2)	0.0227 (16)	0.0005 (16)	0.0015 (13)	0.0096 (14)
C15	0.053 (2)	0.0265 (19)	0.0320 (17)	0.0043 (18)	0.0054 (16)	−0.0038 (15)
C16	0.075 (3)	0.038 (2)	0.0344 (19)	−0.021 (2)	0.0251 (18)	−0.0081 (17)
C17	0.034 (2)	0.046 (2)	0.0246 (16)	−0.0081 (18)	0.0021 (13)	0.0099 (16)
C18	0.031 (2)	0.036 (2)	0.0253 (16)	0.0020 (16)	0.0007 (13)	−0.0025 (14)
C19	0.034 (2)	0.060 (3)	0.041 (2)	−0.012 (2)	−0.0086 (16)	−0.0141 (19)
C20	0.090 (4)	0.032 (3)	0.098 (3)	−0.014 (3)	−0.049 (3)	0.005 (2)
C21	0.0273 (19)	0.038 (2)	0.0395 (18)	−0.0027 (17)	0.0005 (14)	0.0022 (16)
C22	0.036 (2)	0.048 (2)	0.0336 (18)	0.0140 (19)	−0.0047 (15)	0.0056 (16)
C23	0.033 (2)	0.041 (2)	0.060 (2)	−0.0093 (18)	−0.0094 (17)	0.0130 (19)
C24	0.034 (2)	0.032 (2)	0.0318 (18)	0.0038 (16)	−0.0025 (14)	0.0031 (15)
C25	0.028 (2)	0.029 (2)	0.049 (2)	0.0007 (17)	−0.0058 (15)	−0.0020 (17)
C26	0.039 (2)	0.029 (2)	0.0413 (19)	−0.0061 (17)	0.0083 (15)	−0.0127 (16)
C27	0.030 (2)	0.071 (3)	0.0322 (18)	0.005 (2)	0.0060 (14)	0.0052 (19)
C28	0.030 (2)	0.046 (2)	0.045 (2)	−0.0004 (18)	0.0066 (16)	−0.0164 (17)
C29	0.0230 (18)	0.041 (2)	0.0366 (18)	0.0016 (17)	−0.0001 (13)	−0.0037 (16)
C30	0.041 (2)	0.030 (2)	0.0293 (17)	−0.0114 (17)	−0.0014 (14)	−0.0058 (14)
C31	0.050 (2)	0.043 (2)	0.0353 (19)	−0.008 (2)	0.0130 (16)	0.0002 (17)
C32	0.035 (2)	0.029 (2)	0.0317 (17)	0.0073 (16)	0.0017 (14)	−0.0055 (14)
C33	0.030 (2)	0.037 (2)	0.0395 (18)	−0.0028 (17)	−0.0059 (15)	0.0145 (16)
C34	0.045 (2)	0.0236 (19)	0.050 (2)	−0.0010 (18)	−0.0105 (17)	0.0050 (16)
C35	0.045 (2)	0.026 (2)	0.063 (2)	−0.0001 (18)	0.0156 (18)	0.0079 (18)
C36	0.048 (3)	0.048 (3)	0.042 (2)	0.016 (2)	−0.0143 (18)	0.0055 (18)
Cl1	0.0306 (4)	0.0239 (4)	0.0248 (4)	0.0004 (4)	0.0017 (3)	−0.0036 (3)
Cl2	0.0257 (5)	0.0494 (6)	0.0584 (5)	−0.0019 (4)	−0.0066 (4)	−0.0119 (5)
Cl3	0.0468 (5)	0.0226 (4)	0.0319 (4)	0.0087 (4)	0.0050 (3)	−0.0003 (3)
Cl4	0.0527 (6)	0.0246 (5)	0.0305 (4)	−0.0026 (4)	0.0132 (4)	0.0031 (3)
Cl5	0.0334 (5)	0.0309 (5)	0.0313 (4)	−0.0042 (4)	−0.0016 (3)	0.0002 (3)
Cl6	0.0408 (5)	0.0233 (4)	0.0447 (5)	0.0050 (4)	0.0030 (4)	−0.0005 (4)
Cl7	0.0564 (6)	0.0444 (6)	0.0389 (5)	−0.0129 (5)	0.0178 (4)	0.0080 (4)
Cl8	0.0272 (4)	0.0331 (5)	0.0254 (4)	0.0037 (4)	0.0009 (3)	0.0000 (3)
Mg1	0.0247 (6)	0.0239 (6)	0.0180 (5)	−0.0021 (5)	0.0010 (4)	0.0024 (4)
Mg2	0.0241 (6)	0.0203 (6)	0.0184 (5)	0.0015 (4)	−0.0014 (4)	0.0003 (4)
Mg3	0.0241 (6)	0.0194 (6)	0.0219 (5)	0.0007 (5)	0.0015 (4)	−0.0009 (4)
Mg4	0.0256 (6)	0.0224 (6)	0.0253 (5)	−0.0003 (5)	0.0037 (4)	0.0027 (4)
N1	0.0262 (15)	0.0258 (15)	0.0180 (12)	0.0021 (12)	0.0021 (10)	0.0031 (10)
N2	0.0291 (15)	0.0221 (15)	0.0188 (12)	−0.0003 (12)	0.0034 (10)	−0.0015 (10)
N3	0.0236 (15)	0.0291 (16)	0.0165 (12)	−0.0011 (12)	0.0001 (9)	0.0040 (11)
N4	0.0298 (17)	0.0332 (18)	0.0309 (15)	−0.0117 (14)	−0.0039 (12)	−0.0046 (12)
N5	0.0242 (15)	0.0268 (15)	0.0261 (13)	0.0024 (13)	−0.0002 (10)	0.0016 (11)
N6	0.0258 (15)	0.0286 (16)	0.0280 (14)	−0.0021 (13)	−0.0004 (11)	0.0004 (12)
N7	0.0263 (15)	0.0219 (15)	0.0226 (13)	−0.0003 (12)	0.0012 (11)	−0.0009 (11)
N8	0.0220 (15)	0.0392 (18)	0.0283 (14)	−0.0009 (13)	0.0022 (11)	−0.0066 (12)
N9	0.0251 (16)	0.0258 (15)	0.0224 (13)	−0.0027 (12)	0.0023 (10)	−0.0024 (11)
N10	0.0249 (15)	0.0276 (16)	0.0247 (13)	−0.0016 (12)	0.0032 (10)	−0.0023 (11)
N11	0.0212 (15)	0.0201 (15)	0.0280 (13)	0.0005 (12)	−0.0014 (10)	0.0041 (11)
N12	0.0300 (16)	0.0228 (15)	0.0268 (14)	0.0017 (12)	0.0026 (11)	0.0030 (11)
O1	0.0352 (13)	0.0292 (13)	0.0202 (10)	−0.0051 (11)	0.0032 (9)	0.0049 (9)
O2	0.0410 (14)	0.0260 (13)	0.0243 (11)	−0.0062 (11)	0.0044 (9)	0.0023 (10)
O3	0.0384 (14)	0.0369 (14)	0.0198 (10)	−0.0086 (11)	0.0046 (9)	0.0023 (10)
O4	0.0289 (13)	0.0253 (13)	0.0221 (10)	−0.0042 (10)	−0.0044 (9)	−0.0006 (9)
O5	0.0294 (13)	0.0315 (13)	0.0325 (12)	0.0030 (11)	−0.0032 (9)	0.0076 (10)
O6	0.0284 (13)	0.0304 (14)	0.0318 (11)	0.0007 (11)	−0.0015 (9)	0.0037 (10)
O7	0.0270 (13)	0.0221 (12)	0.0238 (10)	−0.0005 (10)	−0.0012 (9)	0.0005 (9)
O8	0.0283 (12)	0.0336 (14)	0.0222 (10)	0.0038 (11)	−0.0002 (9)	−0.0051 (10)
O9	0.0296 (13)	0.0232 (12)	0.0222 (10)	−0.0011 (10)	−0.0025 (9)	−0.0020 (9)
O10	0.0274 (12)	0.0268 (13)	0.0227 (10)	0.0001 (10)	0.0005 (9)	−0.0015 (9)
O11	0.0264 (12)	0.0228 (12)	0.0280 (11)	0.0046 (10)	−0.0023 (9)	0.0038 (9)
O12	0.0248 (12)	0.0263 (13)	0.0267 (11)	0.0027 (10)	−0.0036 (9)	0.0029 (9)

Geometric parameters (Å, º)

C1—O1	1.245 (3)	C23—N6	1.461 (4)
C1—N1	1.323 (3)	C23—H23A	0.98
C1—H1	0.95	C23—H23B	0.98
C2—O2	1.241 (4)	C23—H23C	0.98
C2—N2	1.314 (4)	C24—N6	1.458 (4)
C2—H2	0.95	C24—H24A	0.98
C3—O3	1.243 (4)	C24—H24B	0.98
C3—N3	1.320 (4)	C24—H24C	0.98
C3—H3	0.95	C25—N7	1.452 (4)
C4—O4	1.242 (4)	C25—H25A	0.98
C4—N4	1.311 (4)	C25—H25B	0.98
C4—H4	0.95	C25—H25C	0.98
C5—O5	1.246 (4)	C26—N7	1.453 (4)
C5—N5	1.309 (4)	C26—H26A	0.98
C5—H5	0.95	C26—H26B	0.98
C6—O6	1.246 (4)	C26—H26C	0.98
C6—N6	1.317 (4)	C27—N8	1.460 (5)
C6—H6	0.95	C27—H27A	0.98
C7—O7	1.249 (4)	C27—H27B	0.98
C7—N7	1.320 (4)	C27—H27C	0.98
C7—H7	0.95	C28—N8	1.465 (4)
C8—O8	1.251 (4)	C28—H28A	0.98
C8—N8	1.318 (4)	C28—H28B	0.98
C8—H8	0.95	C28—H28C	0.98
C9—O9	1.247 (4)	C29—N9	1.456 (4)
C9—N9	1.316 (4)	C29—H29A	0.98
C9—H9	0.95	C29—H29B	0.98
C10—O10	1.248 (4)	C29—H29C	0.98
C10—N10	1.320 (4)	C30—N9	1.468 (4)
C10—H10	0.95	C30—H30A	0.98
C11—O11	1.243 (3)	C30—H30B	0.98
C11—N11	1.313 (4)	C30—H30C	0.98
C11—H11	0.95	C31—N10	1.461 (4)
C12—O12	1.246 (4)	C31—H31A	0.98
C12—N12	1.309 (4)	C31—H31B	0.98
C12—H12	0.95	C31—H31C	0.98
C13—N1	1.455 (4)	C32—N10	1.456 (4)
C13—H13A	0.98	C32—H32A	0.98
C13—H13B	0.98	C32—H32B	0.98
C13—H13C	0.98	C32—H32C	0.98
C14—N1	1.459 (4)	C33—N11	1.458 (4)
C14—H14A	0.98	C33—H33A	0.98
C14—H14B	0.98	C33—H33B	0.98
C14—H14C	0.98	C33—H33C	0.98
C15—N2	1.441 (4)	C34—N11	1.458 (4)
C15—H15A	0.98	C34—H34A	0.98
C15—H15B	0.98	C34—H34B	0.98
C15—H15C	0.98	C34—H34C	0.98
C16—N2	1.455 (4)	C35—N12	1.445 (4)
C16—H16A	0.98	C35—H35A	0.98
C16—H16B	0.98	C35—H35B	0.98
C16—H16C	0.98	C35—H35C	0.98
C17—N3	1.465 (4)	C36—N12	1.462 (4)
C17—H17A	0.98	C36—H36A	0.98
C17—H17B	0.98	C36—H36B	0.98
C17—H17C	0.98	C36—H36C	0.98
C18—N3	1.450 (4)	Cl1—Mg3	2.3392 (12)
C18—H18A	0.98	Cl2—Mg3	2.3167 (14)
C18—H18B	0.98	Cl3—Mg3	2.3374 (14)
C18—H18C	0.98	Cl4—Mg3	2.3274 (13)
C19—N4	1.453 (4)	Cl5—Mg4	2.3467 (13)
C19—H19A	0.98	Cl6—Mg4	2.3248 (15)
C19—H19B	0.98	Cl7—Mg4	2.3330 (13)
C19—H19C	0.98	Cl8—Mg4	2.3460 (13)
C20—N4	1.442 (5)	Mg1—O2	2.035 (2)
C20—H20A	0.98	Mg1—O6	2.042 (2)
C20—H20B	0.98	Mg1—O1	2.047 (2)
C20—H20C	0.98	Mg1—O3	2.058 (2)
C21—N5	1.458 (4)	Mg1—O5	2.060 (2)
C21—H21A	0.98	Mg1—O4	2.080 (2)
C21—H21B	0.98	Mg2—O12	2.046 (2)
C21—H21C	0.98	Mg2—O11	2.054 (2)
C22—N5	1.458 (4)	Mg2—O9	2.057 (2)
C22—H22A	0.98	Mg2—O7	2.080 (2)
C22—H22B	0.98	Mg2—O8	2.098 (2)
C22—H22C	0.98	Mg2—O10	2.123 (2)
O1—C1—N1	124.8 (3)	N9—C29—H29C	109.5
O1—C1—H1	117.6	H29A—C29—H29C	109.5
N1—C1—H1	117.6	H29B—C29—H29C	109.5
O2—C2—N2	124.4 (3)	N9—C30—H30A	109.5
O2—C2—H2	117.8	N9—C30—H30B	109.5
N2—C2—H2	117.8	H30A—C30—H30B	109.5
O3—C3—N3	123.3 (3)	N9—C30—H30C	109.5
O3—C3—H3	118.4	H30A—C30—H30C	109.5
N3—C3—H3	118.4	H30B—C30—H30C	109.5
O4—C4—N4	125.4 (3)	N10—C31—H31A	109.5
O4—C4—H4	117.3	N10—C31—H31B	109.5
N4—C4—H4	117.3	H31A—C31—H31B	109.5
O5—C5—N5	123.8 (3)	N10—C31—H31C	109.5
O5—C5—H5	118.1	H31A—C31—H31C	109.5
N5—C5—H5	118.1	H31B—C31—H31C	109.5
O6—C6—N6	123.8 (3)	N10—C32—H32A	109.5
O6—C6—H6	118.1	N10—C32—H32B	109.5
N6—C6—H6	118.1	H32A—C32—H32B	109.5
O7—C7—N7	123.9 (3)	N10—C32—H32C	109.5
O7—C7—H7	118.1	H32A—C32—H32C	109.5
N7—C7—H7	118.1	H32B—C32—H32C	109.5
O8—C8—N8	124.7 (3)	N11—C33—H33A	109.5
O8—C8—H8	117.7	N11—C33—H33B	109.5
N8—C8—H8	117.7	H33A—C33—H33B	109.5
O9—C9—N9	124.3 (3)	N11—C33—H33C	109.5
O9—C9—H9	117.8	H33A—C33—H33C	109.5
N9—C9—H9	117.8	H33B—C33—H33C	109.5
O10—C10—N10	125.3 (3)	N11—C34—H34A	109.5
O10—C10—H10	117.4	N11—C34—H34B	109.5
N10—C10—H10	117.4	H34A—C34—H34B	109.5
O11—C11—N11	124.2 (3)	N11—C34—H34C	109.5
O11—C11—H11	117.9	H34A—C34—H34C	109.5
N11—C11—H11	117.9	H34B—C34—H34C	109.5
O12—C12—N12	123.5 (3)	N12—C35—H35A	109.5
O12—C12—H12	118.2	N12—C35—H35B	109.5
N12—C12—H12	118.2	H35A—C35—H35B	109.5
N1—C13—H13A	109.5	N12—C35—H35C	109.5
N1—C13—H13B	109.5	H35A—C35—H35C	109.5
H13A—C13—H13B	109.5	H35B—C35—H35C	109.5
N1—C13—H13C	109.5	N12—C36—H36A	109.5
H13A—C13—H13C	109.5	N12—C36—H36B	109.5
H13B—C13—H13C	109.5	H36A—C36—H36B	109.5
N1—C14—H14A	109.5	N12—C36—H36C	109.5
N1—C14—H14B	109.5	H36A—C36—H36C	109.5
H14A—C14—H14B	109.5	H36B—C36—H36C	109.5
N1—C14—H14C	109.5	O2—Mg1—O6	91.03 (10)
H14A—C14—H14C	109.5	O2—Mg1—O1	91.54 (9)
H14B—C14—H14C	109.5	O6—Mg1—O1	91.79 (9)
N2—C15—H15A	109.5	O2—Mg1—O3	87.90 (9)
N2—C15—H15B	109.5	O6—Mg1—O3	91.77 (9)
H15A—C15—H15B	109.5	O1—Mg1—O3	176.40 (11)
N2—C15—H15C	109.5	O2—Mg1—O5	94.07 (10)
H15A—C15—H15C	109.5	O6—Mg1—O5	174.78 (11)
H15B—C15—H15C	109.5	O1—Mg1—O5	86.96 (9)
N2—C16—H16A	109.5	O3—Mg1—O5	89.53 (9)
N2—C16—H16B	109.5	O2—Mg1—O4	174.92 (9)
H16A—C16—H16B	109.5	O6—Mg1—O4	87.90 (10)
N2—C16—H16C	109.5	O1—Mg1—O4	93.46 (9)
H16A—C16—H16C	109.5	O3—Mg1—O4	87.17 (9)
H16B—C16—H16C	109.5	O5—Mg1—O4	87.12 (9)
N3—C17—H17A	109.5	O12—Mg2—O11	177.49 (10)
N3—C17—H17B	109.5	O12—Mg2—O9	88.60 (9)
H17A—C17—H17B	109.5	O11—Mg2—O9	89.00 (9)
N3—C17—H17C	109.5	O12—Mg2—O7	90.82 (9)
H17A—C17—H17C	109.5	O11—Mg2—O7	91.62 (9)
H17B—C17—H17C	109.5	O9—Mg2—O7	176.63 (9)
N3—C18—H18A	109.5	O12—Mg2—O8	91.20 (9)
N3—C18—H18B	109.5	O11—Mg2—O8	88.33 (9)
H18A—C18—H18B	109.5	O9—Mg2—O8	95.95 (9)
N3—C18—H18C	109.5	O7—Mg2—O8	87.38 (9)
H18A—C18—H18C	109.5	O12—Mg2—O10	89.81 (9)
H18B—C18—H18C	109.5	O11—Mg2—O10	90.87 (9)
N4—C19—H19A	109.5	O9—Mg2—O10	89.10 (9)
N4—C19—H19B	109.5	O7—Mg2—O10	87.58 (9)
H19A—C19—H19B	109.5	O8—Mg2—O10	174.87 (10)
N4—C19—H19C	109.5	Cl2—Mg3—Cl4	109.97 (5)
H19A—C19—H19C	109.5	Cl2—Mg3—Cl3	107.74 (5)
H19B—C19—H19C	109.5	Cl4—Mg3—Cl3	109.80 (5)
N4—C20—H20A	109.5	Cl2—Mg3—Cl1	109.47 (5)
N4—C20—H20B	109.5	Cl4—Mg3—Cl1	108.84 (5)
H20A—C20—H20B	109.5	Cl3—Mg3—Cl1	111.01 (5)
N4—C20—H20C	109.5	Cl6—Mg4—Cl7	111.91 (5)
H20A—C20—H20C	109.5	Cl6—Mg4—Cl8	108.60 (5)
H20B—C20—H20C	109.5	Cl7—Mg4—Cl8	108.18 (5)
N5—C21—H21A	109.5	Cl6—Mg4—Cl5	109.11 (5)
N5—C21—H21B	109.5	Cl7—Mg4—Cl5	109.12 (5)
H21A—C21—H21B	109.5	Cl8—Mg4—Cl5	109.91 (5)
N5—C21—H21C	109.5	C1—N1—C13	121.4 (3)
H21A—C21—H21C	109.5	C1—N1—C14	121.0 (3)
H21B—C21—H21C	109.5	C13—N1—C14	117.6 (2)
N5—C22—H22A	109.5	C2—N2—C15	123.0 (2)
N5—C22—H22B	109.5	C2—N2—C16	120.3 (3)
H22A—C22—H22B	109.5	C15—N2—C16	116.5 (3)
N5—C22—H22C	109.5	C3—N3—C18	120.7 (3)
H22A—C22—H22C	109.5	C3—N3—C17	121.6 (3)
H22B—C22—H22C	109.5	C18—N3—C17	117.6 (2)
N6—C23—H23A	109.5	C4—N4—C20	119.8 (3)
N6—C23—H23B	109.5	C4—N4—C19	122.7 (3)
H23A—C23—H23B	109.5	C20—N4—C19	117.4 (3)
N6—C23—H23C	109.5	C5—N5—C21	121.3 (3)
H23A—C23—H23C	109.5	C5—N5—C22	121.6 (3)
H23B—C23—H23C	109.5	C21—N5—C22	117.1 (3)
N6—C24—H24A	109.5	C6—N6—C24	122.1 (3)
N6—C24—H24B	109.5	C6—N6—C23	120.5 (3)
H24A—C24—H24B	109.5	C24—N6—C23	117.3 (3)
N6—C24—H24C	109.5	C7—N7—C25	121.3 (3)
H24A—C24—H24C	109.5	C7—N7—C26	121.7 (3)
H24B—C24—H24C	109.5	C25—N7—C26	116.9 (3)
N7—C25—H25A	109.5	C8—N8—C27	122.1 (3)
N7—C25—H25B	109.5	C8—N8—C28	120.7 (3)
H25A—C25—H25B	109.5	C27—N8—C28	116.9 (3)
N7—C25—H25C	109.5	C9—N9—C29	120.9 (3)
H25A—C25—H25C	109.5	C9—N9—C30	121.7 (3)
H25B—C25—H25C	109.5	C29—N9—C30	117.0 (3)
N7—C26—H26A	109.5	C10—N10—C32	122.7 (3)
N7—C26—H26B	109.5	C10—N10—C31	120.5 (3)
H26A—C26—H26B	109.5	C32—N10—C31	116.9 (3)
N7—C26—H26C	109.5	C11—N11—C34	121.3 (3)
H26A—C26—H26C	109.5	C11—N11—C33	122.0 (3)
H26B—C26—H26C	109.5	C34—N11—C33	116.7 (3)
N8—C27—H27A	109.5	C12—N12—C35	119.6 (3)
N8—C27—H27B	109.5	C12—N12—C36	122.4 (3)
H27A—C27—H27B	109.5	C35—N12—C36	117.9 (3)
N8—C27—H27C	109.5	C1—O1—Mg1	126.9 (2)
H27A—C27—H27C	109.5	C2—O2—Mg1	135.7 (2)
H27B—C27—H27C	109.5	C3—O3—Mg1	133.6 (2)
N8—C28—H28A	109.5	C4—O4—Mg1	125.5 (2)
N8—C28—H28B	109.5	C5—O5—Mg1	138.4 (2)
H28A—C28—H28B	109.5	C6—O6—Mg1	130.7 (2)
N8—C28—H28C	109.5	C7—O7—Mg2	125.7 (2)
H28A—C28—H28C	109.5	C8—O8—Mg2	131.3 (2)
H28B—C28—H28C	109.5	C9—O9—Mg2	135.6 (2)
N9—C29—H29A	109.5	C10—O10—Mg2	127.6 (2)
N9—C29—H29B	109.5	C11—O11—Mg2	134.9 (2)
H29A—C29—H29B	109.5	C12—O12—Mg2	132.1 (2)
O1—C1—N1—C13	1.0 (5)	O3—Mg1—O4—C4	−54.3 (2)
O1—C1—N1—C14	179.2 (3)	O5—Mg1—O4—C4	35.3 (2)
O2—C2—N2—C15	175.6 (3)	N5—C5—O5—Mg1	159.1 (2)
O2—C2—N2—C16	0.6 (5)	O2—Mg1—O5—C5	51.8 (3)
O3—C3—N3—C18	−1.2 (4)	O1—Mg1—O5—C5	143.1 (3)
O3—C3—N3—C17	−178.4 (3)	O3—Mg1—O5—C5	−36.1 (3)
O4—C4—N4—C20	−3.5 (5)	O4—Mg1—O5—C5	−123.3 (3)
O4—C4—N4—C19	179.7 (3)	N6—C6—O6—Mg1	−169.1 (2)
O5—C5—N5—C21	0.2 (5)	O2—Mg1—O6—C6	157.0 (3)
O5—C5—N5—C22	178.7 (3)	O1—Mg1—O6—C6	65.4 (3)
O6—C6—N6—C24	−177.8 (3)	O3—Mg1—O6—C6	−115.1 (3)
O6—C6—N6—C23	2.7 (5)	O4—Mg1—O6—C6	−28.0 (3)
O7—C7—N7—C25	−0.9 (4)	N7—C7—O7—Mg2	−175.02 (19)
O7—C7—N7—C26	−176.1 (3)	O12—Mg2—O7—C7	39.3 (2)
O8—C8—N8—C27	−1.2 (5)	O11—Mg2—O7—C7	−141.3 (2)
O8—C8—N8—C28	−175.4 (3)	O8—Mg2—O7—C7	130.4 (2)
O9—C9—N9—C29	1.0 (4)	O10—Mg2—O7—C7	−50.5 (2)
O9—C9—N9—C30	174.1 (3)	N8—C8—O8—Mg2	−171.6 (2)
O10—C10—N10—C32	2.4 (5)	O12—Mg2—O8—C8	−176.3 (3)
O10—C10—N10—C31	−178.5 (3)	O11—Mg2—O8—C8	1.2 (3)
O11—C11—N11—C34	0.6 (5)	O9—Mg2—O8—C8	−87.6 (3)
O11—C11—N11—C33	−175.6 (3)	O7—Mg2—O8—C8	92.9 (3)
O12—C12—N12—C35	2.0 (5)	N9—C9—O9—Mg2	−170.8 (2)
O12—C12—N12—C36	178.1 (3)	O12—Mg2—O9—C9	113.5 (3)
N1—C1—O1—Mg1	−174.3 (2)	O11—Mg2—O9—C9	−65.7 (3)
O2—Mg1—O1—C1	−169.3 (2)	O8—Mg2—O9—C9	22.5 (3)
O6—Mg1—O1—C1	−78.2 (2)	O10—Mg2—O9—C9	−156.6 (3)
O5—Mg1—O1—C1	96.7 (2)	N10—C10—O10—Mg2	176.6 (2)
O4—Mg1—O1—C1	9.8 (3)	O12—Mg2—O10—C10	149.9 (2)
N2—C2—O2—Mg1	−176.8 (2)	O11—Mg2—O10—C10	−27.7 (2)
O6—Mg1—O2—C2	−104.6 (3)	O9—Mg2—O10—C10	61.3 (2)
O1—Mg1—O2—C2	−12.8 (3)	O7—Mg2—O10—C10	−119.3 (2)
O3—Mg1—O2—C2	163.7 (3)	N11—C11—O11—Mg2	−168.7 (2)
O5—Mg1—O2—C2	74.3 (3)	O9—Mg2—O11—C11	−165.1 (3)
N3—C3—O3—Mg1	170.9 (2)	O7—Mg2—O11—C11	11.6 (3)
O2—Mg1—O3—C3	−14.6 (3)	O8—Mg2—O11—C11	98.9 (3)
O6—Mg1—O3—C3	−105.6 (3)	O10—Mg2—O11—C11	−76.0 (3)
O5—Mg1—O3—C3	79.5 (3)	N12—C12—O12—Mg2	174.9 (2)
O4—Mg1—O3—C3	166.6 (3)	O9—Mg2—O12—C12	1.7 (3)
N4—C4—O4—Mg1	167.3 (2)	O7—Mg2—O12—C12	−175.0 (3)
O6—Mg1—O4—C4	−146.2 (2)	O8—Mg2—O12—C12	97.6 (3)
O1—Mg1—O4—C4	122.1 (2)	O10—Mg2—O12—C12	−87.4 (3)